5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate

C16H12NO6- — CID 54711888

IUPAC5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1
InChIInChI=1S/C16H13NO6/c1-9(18)23-12-5-2-10(3-6-12)15(20)17-11-4-7-13(16(21)22)14(19)8-11/h2-8,19H,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyOWDBWMVOWMVFCZ-UHFFFAOYSA-M
MW314.27 g/mol
LogP1.64
Rot. Bonds4

About 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate

5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate (PubChem CID 54711888) has the molecular formula C16H12NO6- and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate.

Molecular Properties

Compound Name5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
PubChem CID54711888
Molecular FormulaC16H12NO6-
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1
InChIInChI=1S/C16H13NO6/c1-9(18)23-12-5-2-10(3-6-12)15(20)17-11-4-7-13(16(21)22)14(19)8-11/h2-8,19H,1H3,(H,17,20)(H,21,22)/p-1
InChIKeyOWDBWMVOWMVFCZ-UHFFFAOYSA-M
XLogP1.64
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
(4-benzamidophenyl) acetate
CID 34734144
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
[4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 1105612
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
CID 4048166
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
CID 54689227
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate?
The IUPAC name of 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate (CID 54711888) is 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate.
What is the SMILES notation for 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate?
The canonical SMILES for 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate is CC(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)O)c([O-])c2)cc1.
What is the InChIKey of 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate?
The InChIKey is OWDBWMVOWMVFCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO6/c1-9(18)23-12-5-2-10(3-6-12)15(20)17-11-4-7-13(16(21)22)14(19)8-11/h2-8,19H,1H3,(H,17,20)(H,21,22)/p-1.
What are the key properties of 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate?
5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate has a molecular weight of 314.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate is sourced from PubChem (CID 54711888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).